2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C17H22N4O7 — CID 18487764

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESNCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H22N4O7/c18-8-13(22)19-9-14(23)20-11(6-10-4-2-1-3-5-10)16(26)21-12(17(27)28)7-15(24)25/h1-5,11-12H,6-9,18H2,(H,19,22)(H,20,23)(H,21,26)(H,24,25)(H,27,28)
InChIKeyRQBGQSNRHZPGPV-UHFFFAOYSA-N
MW394.38 g/mol
LogP-2.17
Rot. Bonds11

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 18487764) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID18487764
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESNCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H22N4O7/c18-8-13(22)19-9-14(23)20-11(6-10-4-2-1-3-5-10)16(26)21-12(17(27)28)7-15(24)25/h1-5,11-12H,6-9,18H2,(H,19,22)(H,20,23)(H,21,26)(H,24,25)(H,27,28)
InChIKeyRQBGQSNRHZPGPV-UHFFFAOYSA-N
XLogP-2.17
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 5-2.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18487770
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490210
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 10304407
3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18487595
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175957607
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18489722
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486202
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 18487764) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is RQBGQSNRHZPGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7/c18-8-13(22)19-9-14(23)20-11(6-10-4-2-1-3-5-10)16(26)21-12(17(27)28)7-15(24)25/h1-5,11-12H,6-9,18H2,(H,19,22)(H,20,23)(H,21,26)(H,24,25)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 394.38 g/mol, XLogP of -2.17, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18487764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).