N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide

C11H15N3O2 — CID 58987558

IUPACN-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@H](N)C(N)=O
InChIInChI=1S/C11H15N3O2/c1-7-4-2-3-5-8(7)11(16)14-6-9(12)10(13)15/h2-5,9H,6,12H2,1H3,(H2,13,15)(H,14,16)/t9-/m0/s1
InChIKeyKOAIMQINVRJVOO-VIFPVBQESA-N
MW221.26 g/mol
LogP-0.46
Rot. Bonds4

About N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide

N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide (PubChem CID 58987558) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide
PubChem CID58987558
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC NameN-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@H](N)C(N)=O
InChIInChI=1S/C11H15N3O2/c1-7-4-2-3-5-8(7)11(16)14-6-9(12)10(13)15/h2-5,9H,6,12H2,1H3,(H2,13,15)(H,14,16)/t9-/m0/s1
InChIKeyKOAIMQINVRJVOO-VIFPVBQESA-N
XLogP-0.46
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2-methylpropyl)-2-methylbenzamide
CID 62666683
N-(4-amino-2-methylbutyl)-2-methylbenzamide
CID 66089966
N-(hydroxymethyl)-2-methylbenzamide
CID 5234338
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
CID 65220541
N-(2-bromo-2-phenylethyl)-2-methylbenzamide
CID 114308218
N-[3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzamide
CID 110281401
N-(2-chloro-4-methylpentyl)-2-methylbenzamide
CID 107157210
N-[2-(2-chloropropanoylamino)ethyl]-2-methylbenzamide
CID 108574801
N-[3-[(2-amino-2-oxo-1-phenylethyl)amino]-3-oxopropyl]-2-methylbenzamide
CID 51315358
3-[[(2-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065631
N-(3-bromopropyl)-2-methylbenzamide
CID 43133629
2-amino-3-[1-(2-methylphenyl)ethylamino]propanamide
CID 103246227

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide (CID 58987558) is N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC[C@H](N)C(N)=O.
What is the InChIKey of N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide?
The InChIKey is KOAIMQINVRJVOO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7-4-2-3-5-8(7)11(16)14-6-9(12)10(13)15/h2-5,9H,6,12H2,1H3,(H2,13,15)(H,14,16)/t9-/m0/s1.
What are the key properties of N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide?
N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide has a molecular weight of 221.26 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 58987558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).