methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate

C19H28N4O4 — CID 56662598

IUPACmethyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](O)[C@@H](N)CCCCN
InChIInChI=1S/C19H28N4O4/c1-27-19(26)16(10-12-11-22-15-8-3-2-6-13(12)15)23-18(25)17(24)14(21)7-4-5-9-20/h2-3,6,8,11,14,16-17,22,24H,4-5,7,9-10,20-21H2,1H3,(H,23,25)/t14-,16-,17-/m0/s1
InChIKeyCGMUBURMPMVFHE-XIRDDKMYSA-N
MW376.46 g/mol
LogP0.19
Rot. Bonds10

About methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 56662598) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID56662598
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Namemethyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](O)[C@@H](N)CCCCN
InChIInChI=1S/C19H28N4O4/c1-27-19(26)16(10-12-11-22-15-8-3-2-6-13(12)15)23-18(25)17(24)14(21)7-4-5-9-20/h2-3,6,8,11,14,16-17,22,24H,4-5,7,9-10,20-21H2,1H3,(H,23,25)/t14-,16-,17-/m0/s1
InChIKeyCGMUBURMPMVFHE-XIRDDKMYSA-N
XLogP0.19
TPSA143.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 170261620
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458140
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate
CID 158884246
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10276355
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide
CID 71348064

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 56662598) is methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](O)[C@@H](N)CCCCN.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is CGMUBURMPMVFHE-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-27-19(26)16(10-12-11-22-15-8-3-2-6-13(12)15)23-18(25)17(24)14(21)7-4-5-9-20/h2-3,6,8,11,14,16-17,22,24H,4-5,7,9-10,20-21H2,1H3,(H,23,25)/t14-,16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 376.46 g/mol, XLogP of 0.19, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 56662598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).