2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid

C21H22N4O4 — CID 141285325

IUPAC2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid
SMILESNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H22N4O4/c22-11-18(26)24-17(10-14-12-23-16-9-5-4-8-15(14)16)20(27)25-19(21(28)29)13-6-2-1-3-7-13/h1-9,12,17,19,23H,10-11,22H2,(H,24,26)(H,25,27)(H,28,29)/t17-,19?/m0/s1
InChIKeyVORSZAXNKSTKHJ-KKFHFHRHSA-N
MW394.43 g/mol
LogP1.10
Rot. Bonds8

About 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid

2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid (PubChem CID 141285325) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid
PubChem CID141285325
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid
SMILESNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H22N4O4/c22-11-18(26)24-17(10-14-12-23-16-9-5-4-8-15(14)16)20(27)25-19(21(28)29)13-6-2-1-3-7-13/h1-9,12,17,19,23H,10-11,22H2,(H,24,26)(H,25,27)(H,28,29)/t17-,19?/m0/s1
InChIKeyVORSZAXNKSTKHJ-KKFHFHRHSA-N
XLogP1.10
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 145455702
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18221172
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 11512866
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18221163
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 71443936
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18492190
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18486612
3-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18491498
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489027
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18491694

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid (CID 141285325) is 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid is NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid?
The InChIKey is VORSZAXNKSTKHJ-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H22N4O4/c22-11-18(26)24-17(10-14-12-23-16-9-5-4-8-15(14)16)20(27)25-19(21(28)29)13-6-2-1-3-7-13/h1-9,12,17,19,23H,10-11,22H2,(H,24,26)(H,25,27)(H,28,29)/t17-,19?/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid?
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid has a molecular weight of 394.43 g/mol, XLogP of 1.10, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 141285325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).