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

C16H21N3O3 — CID 3041835

IUPAC(4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C16H21N3O3/c1-10(19-16(22)13(17)6-7-15(20)21)8-11-9-18-14-5-3-2-4-12(11)14/h2-5,9-10,13,18H,6-8,17H2,1H3,(H,19,22)(H,20,21)/t10-,13+/m1/s1
InChIKeyZKEPPWZHWPDFRB-MFKMUULPSA-N
MW303.36 g/mol
LogP1.41
Rot. Bonds7

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

(4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3041835) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID3041835
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C16H21N3O3/c1-10(19-16(22)13(17)6-7-15(20)21)8-11-9-18-14-5-3-2-4-12(11)14/h2-5,9-10,13,18H,6-8,17H2,1H3,(H,19,22)(H,20,21)/t10-,13+/m1/s1
InChIKeyZKEPPWZHWPDFRB-MFKMUULPSA-N
XLogP1.41
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid (CID 3041835) is (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid is C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ZKEPPWZHWPDFRB-MFKMUULPSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-10(19-16(22)13(17)6-7-15(20)21)8-11-9-18-14-5-3-2-4-12(11)14/h2-5,9-10,13,18H,6-8,17H2,1H3,(H,19,22)(H,20,21)/t10-,13+/m1/s1.
What are the key properties of (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3041835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).