(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

C16H25N3O9 — CID 134579845

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(C)C
InChIInChI=1S/C16H25N3O9/c1-7(2)9(4-12(21)22)18-16(28)11(6-14(25)26)19-15(27)10(5-13(23)24)17-8(3)20/h7,9-11H,4-6H2,1-3H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)/t9-,10-,11-/m0/s1
InChIKeyDRUVSERDNJWUMN-DCAQKATOSA-N
MW403.39 g/mol
LogP-1.46
Rot. Bonds12

About (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 134579845) has the molecular formula C16H25N3O9 and a molecular weight of 403.39 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID134579845
Molecular FormulaC16H25N3O9
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(C)C
InChIInChI=1S/C16H25N3O9/c1-7(2)9(4-12(21)22)18-16(28)11(6-14(25)26)19-15(27)10(5-13(23)24)17-8(3)20/h7,9-11H,4-6H2,1-3H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)/t9-,10-,11-/m0/s1
InChIKeyDRUVSERDNJWUMN-DCAQKATOSA-N
XLogP-1.46
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 155020656
3-acetamido-4-methylpentanoic acid
CID 22460001
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
3-acetamido-4-[[3-carboxy-1-[[3-carboxy-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 118284588
magnesium bis((2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 87992520
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3,4-dioxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 156963229
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxooctanoic acid
CID 11307482

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 134579845) is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is DRUVSERDNJWUMN-DCAQKATOSA-N. The full InChI is InChI=1S/C16H25N3O9/c1-7(2)9(4-12(21)22)18-16(28)11(6-14(25)26)19-15(27)10(5-13(23)24)17-8(3)20/h7,9-11H,4-6H2,1-3H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)/t9-,10-,11-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 403.39 g/mol, XLogP of -1.46, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134579845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).