(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid

C18H28NO5P — CID 54482979

IUPAC(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C18H28NO5P/c1-14(2)12-16(18(21)22)19-17(20)13-25(23,24)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyXQHYELBPYUIZMM-INIZCTEOSA-N
MW369.40 g/mol
LogP2.90
Rot. Bonds11

About (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 54482979) has the molecular formula C18H28NO5P and a molecular weight of 369.40 g/mol. Its IUPAC name is (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid
PubChem CID54482979
Molecular FormulaC18H28NO5P
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C18H28NO5P/c1-14(2)12-16(18(21)22)19-17(20)13-25(23,24)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyXQHYELBPYUIZMM-INIZCTEOSA-N
XLogP2.90
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
CID 54148828
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
CID 54377073
[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
CID 57279803
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120516084
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
N-(2,6-dimethyl-3-oxoheptan-4-yl)-4-phenylbutanamide
CID 169190270
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
(2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54074382
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid (CID 54482979) is (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is XQHYELBPYUIZMM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28NO5P/c1-14(2)12-16(18(21)22)19-17(20)13-25(23,24)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 369.40 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54482979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).