[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

C16H33AsNO4P — CID 172997238

IUPAC[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)CC([AsH2])C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1
InChIInChI=1S/C16H33AsNO4P/c1-12(2)8-15(17)16(20)18-9-14(19)11-23(21,22)10-13-6-4-3-5-7-13/h12-15,19H,3-11,17H2,1-2H3,(H,18,20)(H,21,22)/t14-,15?/m1/s1
InChIKeyRTJOMWDGDZJGCX-GICMACPYSA-N
MW409.34 g/mol
LogP1.78
Rot. Bonds9

About [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 172997238) has the molecular formula C16H33AsNO4P and a molecular weight of 409.34 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
PubChem CID172997238
Molecular FormulaC16H33AsNO4P
Molecular Weight409.34 g/mol
Exact Mass409.14
IUPAC Name[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)CC([AsH2])C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1
InChIInChI=1S/C16H33AsNO4P/c1-12(2)8-15(17)16(20)18-9-14(19)11-23(21,22)10-13-6-4-3-5-7-13/h12-15,19H,3-11,17H2,1-2H3,(H,18,20)(H,21,22)/t14-,15?/m1/s1
InChIKeyRTJOMWDGDZJGCX-GICMACPYSA-N
XLogP1.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11573547
[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66594939
[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11661400
[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66594730
[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11502956
(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 11647743
cyclohexylmethyl-[2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 68719250
[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate
CID 66595520
[(2R,6S)-6-amino-2-hydroxy-5-oxoheptyl]-(cyclohexylmethyl)phosphinic acid
CID 159076279
[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66595345
[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66595300
[(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 69249866

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The IUPAC name of [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 172997238) is [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.
What is the SMILES notation for [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The canonical SMILES for [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)CC([AsH2])C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1.
What is the InChIKey of [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The InChIKey is RTJOMWDGDZJGCX-GICMACPYSA-N. The full InChI is InChI=1S/C16H33AsNO4P/c1-12(2)8-15(17)16(20)18-9-14(19)11-23(21,22)10-13-6-4-3-5-7-13/h12-15,19H,3-11,17H2,1-2H3,(H,18,20)(H,21,22)/t14-,15?/m1/s1.
What are the key properties of [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 409.34 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 172997238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).