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

C10H17N3O5 — CID 18640745

IUPAC(3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)CN
InChIInChI=1S/C10H17N3O5/c1-5(2)9(17)13-10(18)6(3-8(15)16)12-7(14)4-11/h5-6H,3-4,11H2,1-2H3,(H,12,14)(H,15,16)(H,13,17,18)/t6-/m0/s1
InChIKeyCRCPQJXCQJPBBP-LURJTMIESA-N
MW259.26 g/mol
LogP-1.80
Rot. Bonds6

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

(3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid (PubChem CID 18640745) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid
PubChem CID18640745
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name(3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)CN
InChIInChI=1S/C10H17N3O5/c1-5(2)9(17)13-10(18)6(3-8(15)16)12-7(14)4-11/h5-6H,3-4,11H2,1-2H3,(H,12,14)(H,15,16)(H,13,17,18)/t6-/m0/s1
InChIKeyCRCPQJXCQJPBBP-LURJTMIESA-N
XLogP-1.80
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18486245
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18486020
4-[(2-aminoacetyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18486813
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18486171
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 101453067
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18486327
3-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18487186
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18490959
3-[(2-aminoacetyl)amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486123

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid (CID 18640745) is (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid is CC(C)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)CN.
What is the InChIKey of (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid?
The InChIKey is CRCPQJXCQJPBBP-LURJTMIESA-N. The full InChI is InChI=1S/C10H17N3O5/c1-5(2)9(17)13-10(18)6(3-8(15)16)12-7(14)4-11/h5-6H,3-4,11H2,1-2H3,(H,12,14)(H,15,16)(H,13,17,18)/t6-/m0/s1.
What are the key properties of (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid?
(3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid has a molecular weight of 259.26 g/mol, XLogP of -1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-aminoacetyl)amino]-4-(2-methylpropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18640745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).