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

C18H28NO5P — CID 54148828

IUPAC(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C18H28NO5P/c1-2-3-12-16(18(21)22)19-17(20)14-25(23,24)13-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyOGHKIAPAUVBXJH-INIZCTEOSA-N
MW369.40 g/mol
LogP3.04
Rot. Bonds12

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

(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid (PubChem CID 54148828) 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]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
PubChem CID54148828
Molecular FormulaC18H28NO5P
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CP(=O)(O)CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C18H28NO5P/c1-2-3-12-16(18(21)22)19-17(20)14-25(23,24)13-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyOGHKIAPAUVBXJH-INIZCTEOSA-N
XLogP3.04
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.04
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]-4-methylpentanoic acid
CID 54482979
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
CID 54377073
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
CID 57279803
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
CID 135369937
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid (CID 54148828) is (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid is CCCC[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]hexanoic acid?
The InChIKey is OGHKIAPAUVBXJH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28NO5P/c1-2-3-12-16(18(21)22)19-17(20)14-25(23,24)13-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3,(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]hexanoic acid?
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid has a molecular weight of 369.40 g/mol, XLogP of 3.04, 12 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]hexanoic acid is sourced from PubChem (CID 54148828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).