(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide

C16H26N4O2 — CID 119704534

IUPAC(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
SMILESCC(C)NC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C16H26N4O2/c1-10(2)18-15(22)20-12-8-6-11(7-9-12)19-14(21)13(17)16(3,4)5/h6-10,13H,17H2,1-5H3,(H,19,21)(H2,18,20,22)/t13-/m1/s1
InChIKeyHCTNZZKJQCQDDM-CYBMUJFWSA-N
MW306.41 g/mol
LogP2.53
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide (PubChem CID 119704534) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
PubChem CID119704534
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
SMILESCC(C)NC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C16H26N4O2/c1-10(2)18-15(22)20-12-8-6-11(7-9-12)19-14(21)13(17)16(3,4)5/h6-10,13H,17H2,1-5H3,(H,19,21)(H2,18,20,22)/t13-/m1/s1
InChIKeyHCTNZZKJQCQDDM-CYBMUJFWSA-N
XLogP2.53
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61179042
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916
methyl N-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
(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
(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 119703637
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide (CID 119704534) is (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide is CC(C)NC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide?
The InChIKey is HCTNZZKJQCQDDM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-10(2)18-15(22)20-12-8-6-11(7-9-12)19-14(21)13(17)16(3,4)5/h6-10,13H,17H2,1-5H3,(H,19,21)(H2,18,20,22)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide has a molecular weight of 306.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide is sourced from PubChem (CID 119704534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).