[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

C18H36N3O5P — CID 66594730

IUPAC[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1
InChIInChI=1S/C18H36N3O5P/c1-12(2)16(21-17(23)13(3)19)18(24)20-9-15(22)11-27(25,26)10-14-7-5-4-6-8-14/h12-16,22H,4-11,19H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)/t13-,15-,16-/m0/s1
InChIKeyWHELAGUNQZTBJQ-BPUTZDHNSA-N
MW405.48 g/mol
LogP0.80
Rot. Bonds10

About [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 66594730) has the molecular formula C18H36N3O5P and a molecular weight of 405.48 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
PubChem CID66594730
Molecular FormulaC18H36N3O5P
Molecular Weight405.48 g/mol
Exact Mass405.24
IUPAC Name[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1
InChIInChI=1S/C18H36N3O5P/c1-12(2)16(21-17(23)13(3)19)18(24)20-9-15(22)11-27(25,26)10-14-7-5-4-6-8-14/h12-16,22H,4-11,19H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)/t13-,15-,16-/m0/s1
InChIKeyWHELAGUNQZTBJQ-BPUTZDHNSA-N
XLogP0.80
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11502956
[(2R)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11573547
[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11661400
[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66594939
[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66595345
[(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
[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 172997238
(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 11647743
[(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
cyclohexylmethyl-[(2R,6S)-6-(cyclopentanecarbonylamino)-2-hydroxy-7-methyl-5-oxooctyl]phosphinic acid
CID 157334887
[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66595300

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The IUPAC name of [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 66594730) is [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.
What is the SMILES notation for [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The canonical SMILES for [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1.
What is the InChIKey of [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The InChIKey is WHELAGUNQZTBJQ-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H36N3O5P/c1-12(2)16(21-17(23)13(3)19)18(24)20-9-15(22)11-27(25,26)10-14-7-5-4-6-8-14/h12-16,22H,4-11,19H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)/t13-,15-,16-/m0/s1.
What are the key properties of [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 405.48 g/mol, XLogP of 0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 66594730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).