(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide

C17H27BrN3O5P — CID 71811754

IUPAC(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCP(=O)(OCC)OCC
InChIInChI=1S/C17H27BrN3O5P/c1-4-7-15(16(22)19-12-27(24,25-5-2)26-6-3)21-17(23)20-14-10-8-13(18)9-11-14/h8-11,15H,4-7,12H2,1-3H3,(H,19,22)(H2,20,21,23)/t15-/m0/s1
InChIKeyBKLJUMMVLHXXSH-HNNXBMFYSA-N
MW464.30 g/mol
LogP4.08
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide

(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide (PubChem CID 71811754) has the molecular formula C17H27BrN3O5P and a molecular weight of 464.30 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide
PubChem CID71811754
Molecular FormulaC17H27BrN3O5P
Molecular Weight464.30 g/mol
Exact Mass463.09
IUPAC Name(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCP(=O)(OCC)OCC
InChIInChI=1S/C17H27BrN3O5P/c1-4-7-15(16(22)19-12-27(24,25-5-2)26-6-3)21-17(23)20-14-10-8-13(18)9-11-14/h8-11,15H,4-7,12H2,1-3H3,(H,19,22)(H2,20,21,23)/t15-/m0/s1
InChIKeyBKLJUMMVLHXXSH-HNNXBMFYSA-N
XLogP4.08
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-N-[di(propan-2-yloxy)phosphorylmethyl]pentanamide
CID 123596637
2-[(4-bromophenyl)carbamoylamino]-N-methylpentanamide
CID 90387021
bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium
CID 90387201
N-(4-bromophenyl)-2-diethoxyphosphorylacetamide
CID 56955833
1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea
CID 159464677
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
CID 123948358
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide (CID 71811754) is (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide is CCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCP(=O)(OCC)OCC.
What is the InChIKey of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide?
The InChIKey is BKLJUMMVLHXXSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27BrN3O5P/c1-4-7-15(16(22)19-12-27(24,25-5-2)26-6-3)21-17(23)20-14-10-8-13(18)9-11-14/h8-11,15H,4-7,12H2,1-3H3,(H,19,22)(H2,20,21,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide?
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide has a molecular weight of 464.30 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-(diethoxyphosphorylmethyl)pentanamide is sourced from PubChem (CID 71811754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).