2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid

C12H23N3O4 — CID 61013419

IUPAC2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C(CC(C)C)NC(N)=O
InChIInChI=1S/C12H23N3O4/c1-4-5-15(7-10(16)17)11(18)9(6-8(2)3)14-12(13)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H3,13,14,19)
InChIKeyJVSFAURCBXKYPV-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.39
Rot. Bonds8

About 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid

2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid (PubChem CID 61013419) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid
PubChem CID61013419
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C(CC(C)C)NC(N)=O
InChIInChI=1S/C12H23N3O4/c1-4-5-15(7-10(16)17)11(18)9(6-8(2)3)14-12(13)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H3,13,14,19)
InChIKeyJVSFAURCBXKYPV-UHFFFAOYSA-N
XLogP0.39
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(carbamoylamino)-4-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265061
2-[[2-(carbamoylamino)-4-methylpentanoyl]-methylamino]acetic acid
CID 43356152
3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid
CID 62825790
2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
CID 123305118
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
CID 123182270
2-[(5-amino-2-methylpentanoyl)-propylamino]acetic acid
CID 115867094
2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]-propylamino]acetic acid
CID 146213569
ethyl 2-[2-(carbamoylamino)propanoyl-propylamino]acetate
CID 54898521
2-[ethyl-[2-(methanesulfonamido)-4-methylpentanoyl]amino]acetic acid
CID 61022830
2-[pentan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 61182212
2-[(2-amino-2-oxoethyl)-[2-(carbamoylamino)propanoyl]amino]acetic acid
CID 107434098
2-(carbamoylamino)-N-ethyl-4-methylpentanamide
CID 60636503

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid (CID 61013419) is 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)C(CC(C)C)NC(N)=O.
What is the InChIKey of 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid?
The InChIKey is JVSFAURCBXKYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-5-15(7-10(16)17)11(18)9(6-8(2)3)14-12(13)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H3,13,14,19).
What are the key properties of 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid?
2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid is sourced from PubChem (CID 61013419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).