(2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid

C31H35F2N3O4 — CID 143228907

IUPAC(2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NCOCNc1c(C)cc(CC2CC2)cc1C)C(=O)O
InChIInChI=1S/C31H35F2N3O4/c1-4-27(31(38)39)36-30(37)24-9-7-23(22-8-10-25(32)26(33)14-22)15-28(24)34-16-40-17-35-29-18(2)11-21(12-19(29)3)13-20-5-6-20/h7-12,14-15,20,27,34-35H,4-6,13,16-17H2,1-3H3,(H,36,37)(H,38,39)/t27-/m0/s1
InChIKeyPIOVVIGSYWAVQW-MHZLTWQESA-N
MW551.63 g/mol
LogP6.25
Rot. Bonds13

About (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid

(2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid (PubChem CID 143228907) has the molecular formula C31H35F2N3O4 and a molecular weight of 551.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid
PubChem CID143228907
Molecular FormulaC31H35F2N3O4
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Name(2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NCOCNc1c(C)cc(CC2CC2)cc1C)C(=O)O
InChIInChI=1S/C31H35F2N3O4/c1-4-27(31(38)39)36-30(37)24-9-7-23(22-8-10-25(32)26(33)14-22)15-28(24)34-16-40-17-35-29-18(2)11-21(12-19(29)3)13-20-5-6-20/h7-12,14-15,20,27,34-35H,4-6,13,16-17H2,1-3H3,(H,36,37)(H,38,39)/t27-/m0/s1
InChIKeyPIOVVIGSYWAVQW-MHZLTWQESA-N
XLogP6.25
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3,4-difluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69436595
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
2-[(5-chloro-2-methylbenzoyl)amino]-3-cyclopropylpropanoic acid
CID 120689553
methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69433953
(3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 71018625
(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 25218539
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 43469590
2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid
CID 120523298
(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]butanoic acid
CID 129414819
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid (CID 143228907) is (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid is CC[C@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1NCOCNc1c(C)cc(CC2CC2)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid?
The InChIKey is PIOVVIGSYWAVQW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35F2N3O4/c1-4-27(31(38)39)36-30(37)24-9-7-23(22-8-10-25(32)26(33)14-22)15-28(24)34-16-40-17-35-29-18(2)11-21(12-19(29)3)13-20-5-6-20/h7-12,14-15,20,27,34-35H,4-6,13,16-17H2,1-3H3,(H,36,37)(H,38,39)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid?
(2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid has a molecular weight of 551.63 g/mol, XLogP of 6.25, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylanilino]methoxymethylamino]-4-(3,4-difluorophenyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 143228907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).