(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C10H16N4O7 — CID 162410189

IUPAC(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESNCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C10H16N4O7/c11-2-6(15)12-3-7(16)14-5(1-8(17)18)10(21)13-4-9(19)20/h5H,1-4,11H2,(H,12,15)(H,13,21)(H,14,16)(H,17,18)(H,19,20)/t5-/m0/s1
InChIKeyYXVKNQAJIGTAHW-YFKPBYRVSA-N
MW304.26 g/mol
LogP-3.78
Rot. Bonds9

About (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 162410189) has the molecular formula C10H16N4O7 and a molecular weight of 304.26 g/mol. Its IUPAC name is (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID162410189
Molecular FormulaC10H16N4O7
Molecular Weight304.26 g/mol
Exact Mass304.10
IUPAC Name(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESNCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C10H16N4O7/c11-2-6(15)12-3-7(16)14-5(1-8(17)18)10(21)13-4-9(19)20/h5H,1-4,11H2,(H,12,15)(H,13,21)(H,14,16)(H,17,18)(H,19,20)/t5-/m0/s1
InChIKeyYXVKNQAJIGTAHW-YFKPBYRVSA-N
XLogP-3.78
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.26
LogP ≤ 5-3.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175824631
(3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 10218148
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 10025121
2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 175691421
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 24846064
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
2-[[2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 71358180
(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid
CID 175735291
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 22016201
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
(2S)-4-amino-2-[[(2S)-4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 87173944
3-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18491103

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 162410189) is (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is YXVKNQAJIGTAHW-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H16N4O7/c11-2-6(15)12-3-7(16)14-5(1-8(17)18)10(21)13-4-9(19)20/h5H,1-4,11H2,(H,12,15)(H,13,21)(H,14,16)(H,17,18)(H,19,20)/t5-/m0/s1.
What are the key properties of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 304.26 g/mol, XLogP of -3.78, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 162410189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).