(2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid

C16H34NO6P — CID 129382691

IUPAC(2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid
SMILESCCOC(OCC)[P@@](=O)(OCC)[C@H](CC)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H34NO6P/c1-7-14(17-13(15(18)19)11-12(5)6)24(20,23-10-4)16(21-8-2)22-9-3/h12-14,16-17H,7-11H2,1-6H3,(H,18,19)/t13-,14-,24+/m1/s1
InChIKeyHRYMQBJGKXFEMX-ICBMNTSNSA-N
MW367.42 g/mol
LogP3.48
Rot. Bonds14

About (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid

(2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid (PubChem CID 129382691) has the molecular formula C16H34NO6P and a molecular weight of 367.42 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid
PubChem CID129382691
Molecular FormulaC16H34NO6P
Molecular Weight367.42 g/mol
Exact Mass367.21
IUPAC Name(2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid
SMILESCCOC(OCC)[P@@](=O)(OCC)[C@H](CC)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H34NO6P/c1-7-14(17-13(15(18)19)11-12(5)6)24(20,23-10-4)16(21-8-2)22-9-3/h12-14,16-17H,7-11H2,1-6H3,(H,18,19)/t13-,14-,24+/m1/s1
InChIKeyHRYMQBJGKXFEMX-ICBMNTSNSA-N
XLogP3.48
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine
CID 102433122
(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 18597313
2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid
CID 102869392
1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane
CID 146629456
4-methyl-2-(2-methylbutylamino)pentanoic acid
CID 23297604
(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(1S)-1-phosphonopropyl]amino]pentanoyl]amino]hexanoic acid
CID 57285138
(2S)-4-methyl-2-(2-methylsulfanylhydrazinyl)pentanoic acid
CID 175985228
2-(2,3-dimethylpentanoylamino)-4-methylpentanoic acid
CID 20766230
(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
CID 142463410
(2R)-4-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 78976356
3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile
CID 14362805
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid (CID 129382691) is (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid is CCOC(OCC)[P@@](=O)(OCC)[C@H](CC)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid?
The InChIKey is HRYMQBJGKXFEMX-ICBMNTSNSA-N. The full InChI is InChI=1S/C16H34NO6P/c1-7-14(17-13(15(18)19)11-12(5)6)24(20,23-10-4)16(21-8-2)22-9-3/h12-14,16-17H,7-11H2,1-6H3,(H,18,19)/t13-,14-,24+/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid has a molecular weight of 367.42 g/mol, XLogP of 3.48, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 129382691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).