tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate

C15H28N4O5 — CID 171621458

IUPACtert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate
SMILESC[C@H](N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N4O5/c1-8(16)13(22)19(6)9(2)12(21)18-10(7-11(17)20)14(23)24-15(3,4)5/h8-10H,7,16H2,1-6H3,(H2,17,20)(H,18,21)/t8-,9-,10-/m0/s1
InChIKeyTWCUOBZDQZKQCJ-GUBZILKMSA-N
MW344.41 g/mol
LogP-1.12
Rot. Bonds7

About tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate

tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate (PubChem CID 171621458) has the molecular formula C15H28N4O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate
PubChem CID171621458
Molecular FormulaC15H28N4O5
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Nametert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate
SMILESC[C@H](N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N4O5/c1-8(16)13(22)19(6)9(2)12(21)18-10(7-11(17)20)14(23)24-15(3,4)5/h8-10H,7,16H2,1-6H3,(H2,17,20)(H,18,21)/t8-,9-,10-/m0/s1
InChIKeyTWCUOBZDQZKQCJ-GUBZILKMSA-N
XLogP-1.12
TPSA144.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
methyl 2-[2-aminopropanoyl(methyl)amino]propanoate
CID 18723921
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18049295
methyl 3-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-4-methylpent-3-enoate
CID 10088745
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 135150640
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate (CID 171621458) is tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate is C[C@H](N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate?
The InChIKey is TWCUOBZDQZKQCJ-GUBZILKMSA-N. The full InChI is InChI=1S/C15H28N4O5/c1-8(16)13(22)19(6)9(2)12(21)18-10(7-11(17)20)14(23)24-15(3,4)5/h8-10H,7,16H2,1-6H3,(H2,17,20)(H,18,21)/t8-,9-,10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate?
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate has a molecular weight of 344.41 g/mol, XLogP of -1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 171621458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).