(2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid

C11H21N3O5 — CID 114004858

IUPAC(2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
SMILESCCC(C)C(NC(N)=O)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H21N3O5/c1-3-6(2)8(14-11(12)19)9(16)13-7(4-5-15)10(17)18/h6-8,15H,3-5H2,1-2H3,(H,13,16)(H,17,18)(H3,12,14,19)/t6?,7-,8?/m0/s1
InChIKeyUQPKUBWCGJMBSZ-WTIBDHCWSA-N
MW275.31 g/mol
LogP-0.98
Rot. Bonds8

About (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid (PubChem CID 114004858) has the molecular formula C11H21N3O5 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
PubChem CID114004858
Molecular FormulaC11H21N3O5
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
SMILESCCC(C)C(NC(N)=O)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H21N3O5/c1-3-6(2)8(14-11(12)19)9(16)13-7(4-5-15)10(17)18/h6-8,15H,3-5H2,1-2H3,(H,13,16)(H,17,18)(H3,12,14,19)/t6?,7-,8?/m0/s1
InChIKeyUQPKUBWCGJMBSZ-WTIBDHCWSA-N
XLogP-0.98
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(carbamoylamino)propanoylamino]-4-hydroxybutanoic acid
CID 61243847
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145453607
(2R)-2-[[(2R)-2-aminobutanoyl]amino]-4-hydroxybutanoic acid
CID 107825073
(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 144998851
2-[[(2R)-2-aminopropanoyl]amino]-4-hydroxybutanoic acid
CID 78973168
2-(carbamoylamino)-N-(1-hydroxypentan-3-yl)-3-methylbutanamide
CID 113341041
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 145456176
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 43357852
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 78063003
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18236539
4-hydroxy-2-(2-methylpentanoylamino)butanoic acid
CID 61243280
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82781084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid (CID 114004858) is (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid is CCC(C)C(NC(N)=O)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is UQPKUBWCGJMBSZ-WTIBDHCWSA-N. The full InChI is InChI=1S/C11H21N3O5/c1-3-6(2)8(14-11(12)19)9(16)13-7(4-5-15)10(17)18/h6-8,15H,3-5H2,1-2H3,(H,13,16)(H,17,18)(H3,12,14,19)/t6?,7-,8?/m0/s1.
What are the key properties of (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 275.31 g/mol, XLogP of -0.98, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(carbamoylamino)-3-methylpentanoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114004858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).