(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid

C31H32N2O7S — CID 46933464

IUPAC(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/b17-16+/t21-,29+/m1/s1
InChIKeyNDOWOWKBHNHTOP-GIZXBLQVSA-N
MW576.67 g/mol
LogP4.50
Rot. Bonds11

About (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid

(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid (PubChem CID 46933464) has the molecular formula C31H32N2O7S and a molecular weight of 576.67 g/mol. Its IUPAC name is (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid
PubChem CID46933464
Molecular FormulaC31H32N2O7S
Molecular Weight576.67 g/mol
Exact Mass576.19
IUPAC Name(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/b17-16+/t21-,29+/m1/s1
InChIKeyNDOWOWKBHNHTOP-GIZXBLQVSA-N
XLogP4.50
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid
CID 70236471
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pent-4-enoic acid
CID 70244590
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354

Frequently Asked Questions

What is the IUPAC name of (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid?
The IUPAC name of (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid (CID 46933464) is (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid.
What is the SMILES notation for (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid?
The canonical SMILES for (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O.
What is the InChIKey of (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid?
The InChIKey is NDOWOWKBHNHTOP-GIZXBLQVSA-N. The full InChI is InChI=1S/C31H32N2O7S/c1-20(2)29(30(36)32-21(18-28(34)35)16-17-41(38,39)22-10-4-3-5-11-22)33-31(37)40-19-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h3-17,20-21,27,29H,18-19H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/b17-16+/t21-,29+/m1/s1.
What are the key properties of (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid?
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid has a molecular weight of 576.67 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pent-4-enoic acid is sourced from PubChem (CID 46933464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).