tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C28H44N4O8 — CID 154642459

IUPACtert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N4O8/c1-27(2,3)39-23(34)16-20(29)24(35)31-17-22(33)32-21(25(36)40-28(4,5)6)14-10-11-15-30-26(37)38-18-19-12-8-7-9-13-19/h7-9,12-13,20-21H,10-11,14-18,29H2,1-6H3,(H,30,37)(H,31,35)(H,32,33)/t20-,21-/m0/s1
InChIKeyUSHLLKNNBMCAPD-SFTDATJTSA-N
MW564.68 g/mol
LogP2.08
Rot. Bonds14

About tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 154642459) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID154642459
Molecular FormulaC28H44N4O8
Molecular Weight564.68 g/mol
Exact Mass564.32
IUPAC Nametert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N4O8/c1-27(2,3)39-23(34)16-20(29)24(35)31-17-22(33)32-21(25(36)40-28(4,5)6)14-10-11-15-30-26(37)38-18-19-12-8-7-9-13-19/h7-9,12-13,20-21H,10-11,14-18,29H2,1-6H3,(H,30,37)(H,31,35)(H,32,33)/t20-,21-/m0/s1
InChIKeyUSHLLKNNBMCAPD-SFTDATJTSA-N
XLogP2.08
TPSA175.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 154642459) is tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is USHLLKNNBMCAPD-SFTDATJTSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-27(2,3)39-23(34)16-20(29)24(35)31-17-22(33)32-21(25(36)40-28(4,5)6)14-10-11-15-30-26(37)38-18-19-12-8-7-9-13-19/h7-9,12-13,20-21H,10-11,14-18,29H2,1-6H3,(H,30,37)(H,31,35)(H,32,33)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 564.68 g/mol, XLogP of 2.08, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 154642459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).