(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid

C18H34N3O7P — CID 11647743

IUPAC(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](N)CCC(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H34N3O7P/c1-12(18(25)26)21-17(24)15(19)7-8-16(23)20-9-14(22)11-29(27,28)10-13-5-3-2-4-6-13/h12-15,22H,2-11,19H2,1H3,(H,20,23)(H,21,24)(H,25,26)(H,27,28)/t12-,14+,15+/m0/s1
InChIKeyNBCOKLCYLCGTRM-NWANDNLSSA-N
MW435.46 g/mol
LogP0.01
Rot. Bonds12

About (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 11647743) has the molecular formula C18H34N3O7P and a molecular weight of 435.46 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid
PubChem CID11647743
Molecular FormulaC18H34N3O7P
Molecular Weight435.46 g/mol
Exact Mass435.21
IUPAC Name(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](N)CCC(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H34N3O7P/c1-12(18(25)26)21-17(24)15(19)7-8-16(23)20-9-14(22)11-29(27,28)10-13-5-3-2-4-6-13/h12-15,22H,2-11,19H2,1H3,(H,20,23)(H,21,24)(H,25,26)(H,27,28)/t12-,14+,15+/m0/s1
InChIKeyNBCOKLCYLCGTRM-NWANDNLSSA-N
XLogP0.01
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11661400
[(2R)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11573547
[(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
2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid
CID 87064740
[(2S)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66594939
[(2R)-3-[[(2S)-2-arsanyl-4-methylpentanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 172997238
[(2R,6S)-6-amino-2-hydroxy-5-oxoheptyl]-(cyclohexylmethyl)phosphinic acid
CID 159076279
[(2S)-3-[[(2S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid;hydrate
CID 66595520
cyclohexylmethyl-[2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 68719250
[(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
[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66595345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid (CID 11647743) is (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](N)CCC(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid?
The InChIKey is NBCOKLCYLCGTRM-NWANDNLSSA-N. The full InChI is InChI=1S/C18H34N3O7P/c1-12(18(25)26)21-17(24)15(19)7-8-16(23)20-9-14(22)11-29(27,28)10-13-5-3-2-4-6-13/h12-15,22H,2-11,19H2,1H3,(H,20,23)(H,21,24)(H,25,26)(H,27,28)/t12-,14+,15+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 435.46 g/mol, XLogP of 0.01, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 11647743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).