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

C21H42N3O5P — CID 66594939

IUPAC[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1
InChIInChI=1S/C21H42N3O5P/c1-14(2)10-18(24-21(27)19(22)15(3)4)20(26)23-11-17(25)13-30(28,29)12-16-8-6-5-7-9-16/h14-19,25H,5-13,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t17-,18+,19-/m0/s1
InChIKeyBHQYQCMRKYQCHE-OTWHNJEPSA-N
MW447.56 g/mol
LogP1.83
Rot. Bonds12

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

[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 66594939) has the molecular formula C21H42N3O5P and a molecular weight of 447.56 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

Molecular Properties

Compound Name[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
PubChem CID66594939
Molecular FormulaC21H42N3O5P
Molecular Weight447.56 g/mol
Exact Mass447.29
IUPAC Name[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1
InChIInChI=1S/C21H42N3O5P/c1-14(2)10-18(24-21(27)19(22)15(3)4)20(26)23-11-17(25)13-30(28,29)12-16-8-6-5-7-9-16/h14-19,25H,5-13,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t17-,18+,19-/m0/s1
InChIKeyBHQYQCMRKYQCHE-OTWHNJEPSA-N
XLogP1.83
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.83
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-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The IUPAC name of [(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 66594939) is [(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.
What is the SMILES notation for [(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The canonical SMILES for [(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)C[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1.
What is the InChIKey of [(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The InChIKey is BHQYQCMRKYQCHE-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H42N3O5P/c1-14(2)10-18(24-21(27)19(22)15(3)4)20(26)23-11-17(25)13-30(28,29)12-16-8-6-5-7-9-16/h14-19,25H,5-13,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t17-,18+,19-/m0/s1.
What are the key properties of [(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 447.56 g/mol, XLogP of 1.83, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 66594939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).