(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C16H20N4O4 — CID 66755691

IUPAC(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(=O)[C@@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N4O4/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1
InChIKeyKSOCSOONUPBQDP-AAEUAGOBSA-N
MW332.36 g/mol
LogP-0.13
Rot. Bonds8

About (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 66755691) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID66755691
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(=O)[C@@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N4O4/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1
InChIKeyKSOCSOONUPBQDP-AAEUAGOBSA-N
XLogP-0.13
TPSA151.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
(2R)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;tris(hydroxymethyl)-methylazanium
CID 66781774
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
2-[[(4R)-4-amino-5-(3-methylbutan-2-yloxy)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66550536
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
CID 131876423
CID 131876423
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
benzamide;(2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoic acid
CID 162518738
4-amino-5-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 66755691) is (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)[C@@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KSOCSOONUPBQDP-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20N4O4/c17-11(15(18)22)5-6-14(21)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12/h1-4,8,11,13,19H,5-7,17H2,(H2,18,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 332.36 g/mol, XLogP of -0.13, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 66755691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).