(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide

C12H21BrClN3O3 — CID 118136977

IUPAC(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide
SMILESC[C@@H](CCCNC(=O)CBr)C(=O)NCCNC(=O)CCl
InChIInChI=1S/C12H21BrClN3O3/c1-9(3-2-4-15-10(18)7-13)12(20)17-6-5-16-11(19)8-14/h9H,2-8H2,1H3,(H,15,18)(H,16,19)(H,17,20)/t9-/m0/s1
InChIKeyNXSGOUBCPMSJSE-VIFPVBQESA-N
MW370.68 g/mol
LogP0.38
Rot. Bonds10

About (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide

(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide (PubChem CID 118136977) has the molecular formula C12H21BrClN3O3 and a molecular weight of 370.68 g/mol. Its IUPAC name is (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide.

Molecular Properties

Compound Name(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide
PubChem CID118136977
Molecular FormulaC12H21BrClN3O3
Molecular Weight370.68 g/mol
Exact Mass369.05
IUPAC Name(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide
SMILESC[C@@H](CCCNC(=O)CBr)C(=O)NCCNC(=O)CCl
InChIInChI=1S/C12H21BrClN3O3/c1-9(3-2-4-15-10(18)7-13)12(20)17-6-5-16-11(19)8-14/h9H,2-8H2,1H3,(H,15,18)(H,16,19)(H,17,20)/t9-/m0/s1
InChIKeyNXSGOUBCPMSJSE-VIFPVBQESA-N
XLogP0.38
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.68
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390
(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide
CID 89037484
methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate
CID 144871728
N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpropanamide
CID 61251740
N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide
CID 90068818
2-chloro-N-(4-propan-2-yloxybutyl)acetamide
CID 82109645
2-methyl-N-nonyldecanamide
CID 141429494
2-chloro-N-(8-hydroxyoctyl)acetamide;ethane
CID 142307280
3-chloro-2-methyl-N-(3-methylbutyl)propanamide
CID 62726569
N-(2-bromoethyl)-2-chloroacetamide
CID 71407386
2-bromo-N-(3-methylbutyl)acetamide;1-iodo-2-methylpropane
CID 157499049
4-amino-N-(3-aminopropyl)-2-methylbutanamide
CID 80543775

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide?
The IUPAC name of (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide (CID 118136977) is (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide.
What is the SMILES notation for (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide?
The canonical SMILES for (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide is C[C@@H](CCCNC(=O)CBr)C(=O)NCCNC(=O)CCl.
What is the InChIKey of (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide?
The InChIKey is NXSGOUBCPMSJSE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21BrClN3O3/c1-9(3-2-4-15-10(18)7-13)12(20)17-6-5-16-11(19)8-14/h9H,2-8H2,1H3,(H,15,18)(H,16,19)(H,17,20)/t9-/m0/s1.
What are the key properties of (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide?
(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide has a molecular weight of 370.68 g/mol, XLogP of 0.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide is sourced from PubChem (CID 118136977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).