methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate

C14H21N3O3 — CID 61179978

IUPACmethyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cccc(NC(=O)OC)c1
InChIInChI=1S/C14H21N3O3/c1-4-9(2)12(15)13(18)16-10-6-5-7-11(8-10)17-14(19)20-3/h5-9,12H,4,15H2,1-3H3,(H,16,18)(H,17,19)/t9-,12-/m0/s1
InChIKeyHJQBNFHEBMAFKH-CABZTGNLSA-N
MW279.34 g/mol
LogP2.18
Rot. Bonds5

About methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate

methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate (PubChem CID 61179978) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
PubChem CID61179978
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cccc(NC(=O)OC)c1
InChIInChI=1S/C14H21N3O3/c1-4-9(2)12(15)13(18)16-10-6-5-7-11(8-10)17-14(19)20-3/h5-9,12H,4,15H2,1-3H3,(H,16,18)(H,17,19)/t9-,12-/m0/s1
InChIKeyHJQBNFHEBMAFKH-CABZTGNLSA-N
XLogP2.18
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[3-(2-aminobutanoylamino)phenyl]carbamate
CID 54862261
2-amino-3-methyl-N-[3-(methylcarbamoylamino)phenyl]pentanamide
CID 119702060
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
N-[3-[[(2S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
CID 61250751
2-amino-N-(3-ethoxyphenyl)-3-methylpentanamide
CID 54862748
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
(2S,3S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61179102
methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate
CID 62670350
methyl 2-[3-[(2-amino-3-methylpentanoyl)amino]phenoxy]acetate
CID 119713766
2-amino-3-methyl-N-[3-(propan-2-yloxymethyl)phenyl]pentanamide
CID 119753959
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
(2S,3S)-2-amino-N-(3,4-dimethoxyphenyl)-3-methylpentanamide
CID 42313650

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate (CID 61179978) is methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate is CC[C@H](C)[C@H](N)C(=O)Nc1cccc(NC(=O)OC)c1.
What is the InChIKey of methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate?
The InChIKey is HJQBNFHEBMAFKH-CABZTGNLSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-9(2)12(15)13(18)16-10-6-5-7-11(8-10)17-14(19)20-3/h5-9,12H,4,15H2,1-3H3,(H,16,18)(H,17,19)/t9-,12-/m0/s1.
What are the key properties of methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate?
methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 61179978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).