(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid

C14H25N3O3 — CID 78976412

IUPAC(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N(CCC#N)CC(C)C)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-10(2)8-12(13(18)19)16-14(20)17(7-5-6-15)9-11(3)4/h10-12H,5,7-9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyGRSITHCDSYCHFE-GFCCVEGCSA-N
MW283.37 g/mol
LogP2.07
Rot. Bonds8

About (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 78976412) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
PubChem CID78976412
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N(CCC#N)CC(C)C)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-10(2)8-12(13(18)19)16-14(20)17(7-5-6-15)9-11(3)4/h10-12H,5,7-9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyGRSITHCDSYCHFE-GFCCVEGCSA-N
XLogP2.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305294
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976410
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-cyclopropylacetic acid
CID 62711229
(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 114007394
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 54988162
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107481610
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 54988556
2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 54990579
4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992252
3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid
CID 81070027

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid (CID 78976412) is (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)N(CCC#N)CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is GRSITHCDSYCHFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-10(2)8-12(13(18)19)16-14(20)17(7-5-6-15)9-11(3)4/h10-12H,5,7-9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 78976412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).