(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C20H21N3O4 — CID 7021832

IUPAC(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1
InChIKeyBMPPMAOOKQJYIP-WMZOPIPTSA-N
MW367.41 g/mol
LogP1.56
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 7021832) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID7021832
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1
InChIKeyBMPPMAOOKQJYIP-WMZOPIPTSA-N
XLogP1.56
TPSA128.44 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 7021832) is (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BMPPMAOOKQJYIP-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 367.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 7021832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).