[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate

C24H42N3O6P — CID 66595520

IUPAC[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate
SMILESCC(C)[C@H](Nc1ccccc1)C(=O)N[C@@H](C)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1.O
InChIInChI=1S/C24H40N3O5P.H2O/c1-17(2)22(27-20-12-8-5-9-13-20)24(30)26-18(3)23(29)25-14-21(28)16-33(31,32)15-19-10-6-4-7-11-19;/h5,8-9,12-13,17-19,21-22,27-28H,4,6-7,10-11,14-16H2,1-3H3,(H,25,29)(H,26,30)(H,31,32);1H2/t18-,21-,22-;/m0./s1
InChIKeyMCTWDZNEDLPPQX-OVXWWNFRSA-N
MW499.59 g/mol
LogP2.13
Rot. Bonds12

About [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate

[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate (PubChem CID 66595520) has the molecular formula C24H42N3O6P and a molecular weight of 499.59 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate
PubChem CID66595520
Molecular FormulaC24H42N3O6P
Molecular Weight499.59 g/mol
Exact Mass499.28
IUPAC Name[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate
SMILESCC(C)[C@H](Nc1ccccc1)C(=O)N[C@@H](C)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1.O
InChIInChI=1S/C24H40N3O5P.H2O/c1-17(2)22(27-20-12-8-5-9-13-20)24(30)26-18(3)23(29)25-14-21(28)16-33(31,32)15-19-10-6-4-7-11-19;/h5,8-9,12-13,17-19,21-22,27-28H,4,6-7,10-11,14-16H2,1-3H3,(H,25,29)(H,26,30)(H,31,32);1H2/t18-,21-,22-;/m0./s1
InChIKeyMCTWDZNEDLPPQX-OVXWWNFRSA-N
XLogP2.13
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate?
The IUPAC name of [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate (CID 66595520) is [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate.
What is the SMILES notation for [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate?
The canonical SMILES for [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate is CC(C)[C@H](Nc1ccccc1)C(=O)N[C@@H](C)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1.O.
What is the InChIKey of [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate?
The InChIKey is MCTWDZNEDLPPQX-OVXWWNFRSA-N. The full InChI is InChI=1S/C24H40N3O5P.H2O/c1-17(2)22(27-20-12-8-5-9-13-20)24(30)26-18(3)23(29)25-14-21(28)16-33(31,32)15-19-10-6-4-7-11-19;/h5,8-9,12-13,17-19,21-22,27-28H,4,6-7,10-11,14-16H2,1-3H3,(H,25,29)(H,26,30)(H,31,32);1H2/t18-,21-,22-;/m0./s1.
What are the key properties of [(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate?
[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate has a molecular weight of 499.59 g/mol, XLogP of 2.13, 12 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-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate is sourced from PubChem (CID 66595520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).