12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid

C29H48N2O4 — CID 69170495

IUPAC12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
SMILESCCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C29H48N2O4/c1-2-3-4-5-11-17-22-26(32)31-28(25-20-15-14-16-21-25)29(35)30-24-19-13-10-8-6-7-9-12-18-23-27(33)34/h14-16,20-21,28H,2-13,17-19,22-24H2,1H3,(H,30,35)(H,31,32)(H,33,34)/t28-/m1/s1
InChIKeyMPRGZNYEHPLBTN-MUUNZHRXSA-N
MW488.71 g/mol
LogP6.70
Rot. Bonds22

About 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid

12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid (PubChem CID 69170495) has the molecular formula C29H48N2O4 and a molecular weight of 488.71 g/mol. Its IUPAC name is 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid.

Molecular Properties

Compound Name12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
PubChem CID69170495
Molecular FormulaC29H48N2O4
Molecular Weight488.71 g/mol
Exact Mass488.36
IUPAC Name12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
SMILESCCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C29H48N2O4/c1-2-3-4-5-11-17-22-26(32)31-28(25-20-15-14-16-21-25)29(35)30-24-19-13-10-8-6-7-9-12-18-23-27(33)34/h14-16,20-21,28H,2-13,17-19,22-24H2,1H3,(H,30,35)(H,31,32)(H,33,34)/t28-/m1/s1
InChIKeyMPRGZNYEHPLBTN-MUUNZHRXSA-N
XLogP6.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
CID 71070107
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 132934284
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
11-(dodecanoylamino)undecanoic acid
CID 4163254

Frequently Asked Questions

What is the IUPAC name of 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid?
The IUPAC name of 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid (CID 69170495) is 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid.
What is the SMILES notation for 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid?
The canonical SMILES for 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid is CCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCCC(=O)O)c1ccccc1.
What is the InChIKey of 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid?
The InChIKey is MPRGZNYEHPLBTN-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H48N2O4/c1-2-3-4-5-11-17-22-26(32)31-28(25-20-15-14-16-21-25)29(35)30-24-19-13-10-8-6-7-9-12-18-23-27(33)34/h14-16,20-21,28H,2-13,17-19,22-24H2,1H3,(H,30,35)(H,31,32)(H,33,34)/t28-/m1/s1.
What are the key properties of 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid?
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid has a molecular weight of 488.71 g/mol, XLogP of 6.70, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid is sourced from PubChem (CID 69170495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).