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

C20H40N3O5P — CID 11502956

IUPAC[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(C)C
InChIInChI=1S/C20H40N3O5P/c1-13(2)17(21)19(25)23-18(14(3)4)20(26)22-10-16(24)12-29(27,28)11-15-8-6-5-7-9-15/h13-18,24H,5-12,21H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17+,18-/m1/s1
InChIKeyCGMMPVDJHFRTQA-FGTMMUONSA-N
MW433.53 g/mol
LogP1.44
Rot. Bonds11

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

[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 11502956) has the molecular formula C20H40N3O5P and a molecular weight of 433.53 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

Molecular Properties

Compound Name[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
PubChem CID11502956
Molecular FormulaC20H40N3O5P
Molecular Weight433.53 g/mol
Exact Mass433.27
IUPAC Name[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(C)C
InChIInChI=1S/C20H40N3O5P/c1-13(2)17(21)19(25)23-18(14(3)4)20(26)22-10-16(24)12-29(27,28)11-15-8-6-5-7-9-15/h13-18,24H,5-12,21H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17+,18-/m1/s1
InChIKeyCGMMPVDJHFRTQA-FGTMMUONSA-N
XLogP1.44
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.44
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 [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The IUPAC name of [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 11502956) is [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.
What is the SMILES notation for [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The canonical SMILES for [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)[C@H](N)C(=O)N[C@@H](C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(C)C.
What is the InChIKey of [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The InChIKey is CGMMPVDJHFRTQA-FGTMMUONSA-N. The full InChI is InChI=1S/C20H40N3O5P/c1-13(2)17(21)19(25)23-18(14(3)4)20(26)22-10-16(24)12-29(27,28)11-15-8-6-5-7-9-15/h13-18,24H,5-12,21H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17+,18-/m1/s1.
What are the key properties of [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 433.53 g/mol, XLogP of 1.44, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 11502956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).