(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid

C18H24N2O4 — CID 122099912

IUPAC(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-3-12(2)15(18(23)24)19-10-6-7-11-20-16(21)13-8-4-5-9-14(13)17(20)22/h4-5,8-9,12,15,19H,3,6-7,10-11H2,1-2H3,(H,23,24)/t12-,15-/m0/s1
InChIKeyUUKAYVDGEFVUKN-WFASDCNBSA-N
MW332.40 g/mol
LogP2.15
Rot. Bonds9

About (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid

(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid (PubChem CID 122099912) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
PubChem CID122099912
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-3-12(2)15(18(23)24)19-10-6-7-11-20-16(21)13-8-4-5-9-14(13)17(20)22/h4-5,8-9,12,15,19H,3,6-7,10-11H2,1-2H3,(H,23,24)/t12-,15-/m0/s1
InChIKeyUUKAYVDGEFVUKN-WFASDCNBSA-N
XLogP2.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
2-[4-[(2-methyl-1-phenylpropyl)amino]butyl]isoindole-1,3-dione
CID 24626994
2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione
CID 119159724
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-3,3-dimethylbutanoic acid
CID 68771693
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
CID 10827727
(2S)-N-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-2-methylbutanamide
CID 94189662
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione
CID 134558365
methyl (2S,3S)-2-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578194

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid (CID 122099912) is (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCCCCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid?
The InChIKey is UUKAYVDGEFVUKN-WFASDCNBSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-12(2)15(18(23)24)19-10-6-7-11-20-16(21)13-8-4-5-9-14(13)17(20)22/h4-5,8-9,12,15,19H,3,6-7,10-11H2,1-2H3,(H,23,24)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid?
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122099912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).