methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate

C14H21N3O3 — CID 61179916

IUPACmethyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)11(15)12(18)16-9-5-7-10(8-6-9)17-13(19)20-4/h5-8,11H,15H2,1-4H3,(H,16,18)(H,17,19)/t11-/m1/s1
InChIKeyPRYBPWICFAIEHT-LLVKDONJSA-N
MW279.34 g/mol
LogP2.18
Rot. Bonds3

About methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate

methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate (PubChem CID 61179916) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
PubChem CID61179916
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)11(15)12(18)16-9-5-7-10(8-6-9)17-13(19)20-4/h5-8,11H,15H2,1-4H3,(H,16,18)(H,17,19)/t11-/m1/s1
InChIKeyPRYBPWICFAIEHT-LLVKDONJSA-N
XLogP2.18
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
2-amino-3,3-dimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76892558
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61179042
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534
N-[4-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]cyclopropanecarboxamide
CID 76896604
(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 119703637
(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
CID 175833956

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate (CID 61179916) is methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate?
The InChIKey is PRYBPWICFAIEHT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)11(15)12(18)16-9-5-7-10(8-6-9)17-13(19)20-4/h5-8,11H,15H2,1-4H3,(H,16,18)(H,17,19)/t11-/m1/s1.
What are the key properties of methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate?
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 61179916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).