(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C19H37N3O6 — CID 59923443

IUPAC(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)CCN(CCO)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H37N3O6/c1-14(2)9-11-22(12-13-23)17(26)21-15(16(24)25)8-6-7-10-20-18(27)28-19(3,4)5/h14-15,23H,6-13H2,1-5H3,(H,20,27)(H,21,26)(H,24,25)/t15-/m0/s1
InChIKeyBOPYAAIRJCRAGK-HNNXBMFYSA-N
MW403.52 g/mol
LogP2.18
Rot. Bonds12

About (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 59923443) has the molecular formula C19H37N3O6 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID59923443
Molecular FormulaC19H37N3O6
Molecular Weight403.52 g/mol
Exact Mass403.27
IUPAC Name(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)CCN(CCO)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H37N3O6/c1-14(2)9-11-22(12-13-23)17(26)21-15(16(24)25)8-6-7-10-20-18(27)28-19(3,4)5/h14-15,23H,6-13H2,1-5H3,(H,20,27)(H,21,26)(H,24,25)/t15-/m0/s1
InChIKeyBOPYAAIRJCRAGK-HNNXBMFYSA-N
XLogP2.18
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.18
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

(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107870556
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 142647652
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 59923443) is (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)CCN(CCO)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is BOPYAAIRJCRAGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H37N3O6/c1-14(2)9-11-22(12-13-23)17(26)21-15(16(24)25)8-6-7-10-20-18(27)28-19(3,4)5/h14-15,23H,6-13H2,1-5H3,(H,20,27)(H,21,26)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 403.52 g/mol, XLogP of 2.18, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxyethyl(3-methylbutyl)carbamoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 59923443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).