tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate

C20H39N3O5 — CID 131716853

IUPACtert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39N3O5/c1-13(2)15(17(25)27-19(3,4)5)23-16(24)14(21)11-9-10-12-22-18(26)28-20(6,7)8/h13-15H,9-12,21H2,1-8H3,(H,22,26)(H,23,24)/t14-,15-/m0/s1
InChIKeyAMLDUMWVVHAJEA-GJZGRUSLSA-N
MW401.55 g/mol
LogP2.49
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate (PubChem CID 131716853) has the molecular formula C20H39N3O5 and a molecular weight of 401.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate
PubChem CID131716853
Molecular FormulaC20H39N3O5
Molecular Weight401.55 g/mol
Exact Mass401.29
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39N3O5/c1-13(2)15(17(25)27-19(3,4)5)23-16(24)14(21)11-9-10-12-22-18(26)28-20(6,7)8/h13-15H,9-12,21H2,1-8H3,(H,22,26)(H,23,24)/t14-,15-/m0/s1
InChIKeyAMLDUMWVVHAJEA-GJZGRUSLSA-N
XLogP2.49
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl (4S)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 12944639
tert-butyl N-[5-amino-6-oxo-6-[[5-oxo-5-(pentan-2-ylamino)pentan-2-yl]amino]hexyl]carbamate
CID 166964540
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate
CID 175778130
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(4S)-4-amino-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 131713273
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
CID 86619443
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate (CID 131716853) is tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate?
The InChIKey is AMLDUMWVVHAJEA-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H39N3O5/c1-13(2)15(17(25)27-19(3,4)5)23-16(24)14(21)11-9-10-12-22-18(26)28-20(6,7)8/h13-15H,9-12,21H2,1-8H3,(H,22,26)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate has a molecular weight of 401.55 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 131716853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).