(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid

C16H19N3O5 — CID 91291843

IUPAC(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
SMILESN[C@H](Cc1cn(C(=O)[C@@H](N)CCC(=O)O)c2ccccc12)C(=O)O
InChIInChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-8-9(7-12(18)16(23)24)10-3-1-2-4-13(10)19/h1-4,8,11-12H,5-7,17-18H2,(H,20,21)(H,23,24)/t11-,12+/m0/s1
InChIKeyBSKHIQVAIJSULQ-NWDGAFQWSA-N
MW333.34 g/mol
LogP0.43
Rot. Bonds7

About (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid

(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid (PubChem CID 91291843) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
PubChem CID91291843
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
SMILESN[C@H](Cc1cn(C(=O)[C@@H](N)CCC(=O)O)c2ccccc12)C(=O)O
InChIInChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-8-9(7-12(18)16(23)24)10-3-1-2-4-13(10)19/h1-4,8,11-12H,5-7,17-18H2,(H,20,21)(H,23,24)/t11-,12+/m0/s1
InChIKeyBSKHIQVAIJSULQ-NWDGAFQWSA-N
XLogP0.43
TPSA148.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
CID 175012542
(2S)-2-amino-3-[1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]indol-3-yl]propanoic acid
CID 101462815
(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid
CID 57094442

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid (CID 91291843) is (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid is N[C@H](Cc1cn(C(=O)[C@@H](N)CCC(=O)O)c2ccccc12)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid?
The InChIKey is BSKHIQVAIJSULQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-8-9(7-12(18)16(23)24)10-3-1-2-4-13(10)19/h1-4,8,11-12H,5-7,17-18H2,(H,20,21)(H,23,24)/t11-,12+/m0/s1.
What are the key properties of (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid?
(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 91291843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).