(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid

C28H33N3O5 — CID 118226695

IUPAC(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)O)NCCCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H33N3O5/c1-36-19-25(27(34)30-18-22-14-7-13-21-12-5-6-15-23(21)22)31-28(35)24(17-26(32)33)29-16-8-11-20-9-3-2-4-10-20/h2-7,9-10,12-15,24-25,29H,8,11,16-19H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t24-,25-/m0/s1
InChIKeyFZNZIIFFVFGPPW-DQEYMECFSA-N
MW491.59 g/mol
LogP2.65
Rot. Bonds14

About (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid

(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid (PubChem CID 118226695) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
PubChem CID118226695
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)O)NCCCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H33N3O5/c1-36-19-25(27(34)30-18-22-14-7-13-21-12-5-6-15-23(21)22)31-28(35)24(17-26(32)33)29-16-8-11-20-9-3-2-4-10-20/h2-7,9-10,12-15,24-25,29H,8,11,16-19H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t24-,25-/m0/s1
InChIKeyFZNZIIFFVFGPPW-DQEYMECFSA-N
XLogP2.65
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 123162957
(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 123132922
acetic acid;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886390
(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
CID 118226606
(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 162663520
(2S)-2-amino-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 139397810
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949
benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886361
tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate
CID 140782387
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
2-naphthalen-1-yl-N-(3-phenylpropyl)acetamide
CID 4807047
(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
CID 129094803

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid?
The IUPAC name of (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid (CID 118226695) is (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid is COC[C@H](NC(=O)[C@H](CC(=O)O)NCCCc1ccccc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid?
The InChIKey is FZNZIIFFVFGPPW-DQEYMECFSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-36-19-25(27(34)30-18-22-14-7-13-21-12-5-6-15-23(21)22)31-28(35)24(17-26(32)33)29-16-8-11-20-9-3-2-4-10-20/h2-7,9-10,12-15,24-25,29H,8,11,16-19H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t24-,25-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid?
(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid has a molecular weight of 491.59 g/mol, XLogP of 2.65, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid is sourced from PubChem (CID 118226695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).