N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide

C16H23N3O2 — CID 61252836

IUPACN-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C16H23N3O2/c1-3-10(2)14(17)16(21)19-13-8-6-12(7-9-13)18-15(20)11-4-5-11/h6-11,14H,3-5,17H2,1-2H3,(H,18,20)(H,19,21)/t10-,14-/m0/s1
InChIKeyYDDIGYLAFURDJQ-HZMBPMFUSA-N
MW289.38 g/mol
LogP2.35
Rot. Bonds6

About N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide

N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 61252836) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID61252836
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C16H23N3O2/c1-3-10(2)14(17)16(21)19-13-8-6-12(7-9-13)18-15(20)11-4-5-11/h6-11,14H,3-5,17H2,1-2H3,(H,18,20)(H,19,21)/t10-,14-/m0/s1
InChIKeyYDDIGYLAFURDJQ-HZMBPMFUSA-N
XLogP2.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[(2S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
CID 61250751
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S,3S)-2-amino-N-(4-cyclopentyloxyphenyl)-3-methylpentanamide
CID 61178379
N-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
CID 61252642
(2S)-2-amino-N-(4-tert-butylphenyl)-3-methylpentanamide
CID 22690860
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
N-[4-(1-aminopropyl)phenyl]cyclopropanecarboxamide
CID 82359770
N-[4-(2-methoxypropanoylamino)phenyl]cyclopropanecarboxamide
CID 112685719

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide (CID 61252836) is N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is YDDIGYLAFURDJQ-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-10(2)14(17)16(21)19-13-8-6-12(7-9-13)18-15(20)11-4-5-11/h6-11,14H,3-5,17H2,1-2H3,(H,18,20)(H,19,21)/t10-,14-/m0/s1.
What are the key properties of N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide?
N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 289.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 61252836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).