(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C18H24N2O5 — CID 2755944

IUPAC(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)CC(=O)O
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(24)20-14(15(21)9-16(22)23)8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10,14-15,19,21H,8-9H2,1-3H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
InChIKeyQZHZQDCALLUGIO-GJZGRUSLSA-N
MW348.40 g/mol
LogP2.44
Rot. Bonds6

About (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 2755944) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID2755944
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)CC(=O)O
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(24)20-14(15(21)9-16(22)23)8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10,14-15,19,21H,8-9H2,1-3H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
InChIKeyQZHZQDCALLUGIO-GJZGRUSLSA-N
XLogP2.44
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

(4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 18654289
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
(2S)-2-[[(4S)-4-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-5-(1H-indol-3-yl)pentanoyl]amino]-3-methylbutanoic acid
CID 56661286
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 2755944) is (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is QZHZQDCALLUGIO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)25-17(24)20-14(15(21)9-16(22)23)8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10,14-15,19,21H,8-9H2,1-3H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 2755944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).