(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C14H24N4O7 — CID 175745280

IUPAC(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C14H24N4O7/c1-3-7(2)12(18-13(24)8(15)4-10(20)21)14(25)17-5-9(19)16-6-11(22)23/h7-8,12H,3-6,15H2,1-2H3,(H,16,19)(H,17,25)(H,18,24)(H,20,21)(H,22,23)/t7-,8-,12-/m0/s1
InChIKeyCYFZRVOVJOMXLC-UBJUHAIHSA-N
MW360.37 g/mol
LogP-2.36
Rot. Bonds11

About (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 175745280) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID175745280
Molecular FormulaC14H24N4O7
Molecular Weight360.37 g/mol
Exact Mass360.16
IUPAC Name(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C14H24N4O7/c1-3-7(2)12(18-13(24)8(15)4-10(20)21)14(25)17-5-9(19)16-6-11(22)23/h7-8,12H,3-6,15H2,1-2H3,(H,16,19)(H,17,25)(H,18,24)(H,20,21)(H,22,23)/t7-,8-,12-/m0/s1
InChIKeyCYFZRVOVJOMXLC-UBJUHAIHSA-N
XLogP-2.36
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.37
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266172
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18250246
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250104
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22706346
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
CID 22658606
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 18496370
4-amino-5-[[3-carboxy-1-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263837
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22706086
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 22703430
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18222856
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 175745280) is (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CYFZRVOVJOMXLC-UBJUHAIHSA-N. The full InChI is InChI=1S/C14H24N4O7/c1-3-7(2)12(18-13(24)8(15)4-10(20)21)14(25)17-5-9(19)16-6-11(22)23/h7-8,12H,3-6,15H2,1-2H3,(H,16,19)(H,17,25)(H,18,24)(H,20,21)(H,22,23)/t7-,8-,12-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 360.37 g/mol, XLogP of -2.36, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175745280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).