(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid

C12H23N3O4 — CID 61202686

IUPAC(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
SMILESCCCNC(=O)CNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-5-13-10(16)7-14-12(19)15-9(11(17)18)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyYVMCXFDZYFGXIZ-VIFPVBQESA-N
MW273.33 g/mol
LogP0.31
Rot. Bonds8

About (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid

(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid (PubChem CID 61202686) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
PubChem CID61202686
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid
SMILESCCCNC(=O)CNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-5-13-10(16)7-14-12(19)15-9(11(17)18)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyYVMCXFDZYFGXIZ-VIFPVBQESA-N
XLogP0.31
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]propanoic acid
CID 61201929
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183537
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183372
2-methyl-3-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]propanoic acid
CID 62669389
(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
CID 78976964
4-methyl-2-(2-methylpentylcarbamoylamino)pentanoic acid
CID 55055578
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-2-[[(2R)-2-hydroxypropyl]carbamoylamino]-4-methylpentanoic acid
CID 7640764
N-propyl-2-(propylcarbamoylamino)acetamide
CID 115571904
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid (CID 61202686) is (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid is CCCNC(=O)CNC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid?
The InChIKey is YVMCXFDZYFGXIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-5-13-10(16)7-14-12(19)15-9(11(17)18)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 61202686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).