(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid

C11H20N3O7- — CID 163146513

IUPAC(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](CC(=O)O)N([O-])O
InChIInChI=1S/C11H20N3O7/c1-5(2)3-6(12)10(17)13-9(11(18)19)7(14(20)21)4-8(15)16/h5-7,9,20H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/q-1/t6-,7+,9-/m0/s1
InChIKeyOUXKKNYODIEJTQ-OOZYFLPDSA-N
MW306.30 g/mol
LogP-1.04
Rot. Bonds9

About (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid

(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid (PubChem CID 163146513) has the molecular formula C11H20N3O7- and a molecular weight of 306.30 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid
PubChem CID163146513
Molecular FormulaC11H20N3O7-
Molecular Weight306.30 g/mol
Exact Mass306.13
IUPAC Name(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](CC(=O)O)N([O-])O
InChIInChI=1S/C11H20N3O7/c1-5(2)3-6(12)10(17)13-9(11(18)19)7(14(20)21)4-8(15)16/h5-7,9,20H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/q-1/t6-,7+,9-/m0/s1
InChIKeyOUXKKNYODIEJTQ-OOZYFLPDSA-N
XLogP-1.04
TPSA176.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide
CID 163146508
(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methoxybutanoic acid
CID 71397854
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
CID 88665450
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11781595
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18300748

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid (CID 163146513) is (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid is CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](CC(=O)O)N([O-])O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid?
The InChIKey is OUXKKNYODIEJTQ-OOZYFLPDSA-N. The full InChI is InChI=1S/C11H20N3O7/c1-5(2)3-6(12)10(17)13-9(11(18)19)7(14(20)21)4-8(15)16/h5-7,9,20H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/q-1/t6-,7+,9-/m0/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid?
(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid has a molecular weight of 306.30 g/mol, XLogP of -1.04, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[hydroxy(oxido)amino]pentanedioic acid is sourced from PubChem (CID 163146513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).