(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid

C10H18N2O6 — CID 54140960

IUPAC(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
SMILESCCOC(=O)NCCC[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C10H18N2O6/c1-3-18-9(15)11-6-4-5-7(8(13)14)12-10(16)17-2/h7H,3-6H2,1-2H3,(H,11,15)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKeyOBBGHHNBRCMPIE-ZETCQYMHSA-N
MW262.26 g/mol
LogP0.32
Rot. Bonds7

About (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid

(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid (PubChem CID 54140960) has the molecular formula C10H18N2O6 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
PubChem CID54140960
Molecular FormulaC10H18N2O6
Molecular Weight262.26 g/mol
Exact Mass262.12
IUPAC Name(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
SMILESCCOC(=O)NCCC[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C10H18N2O6/c1-3-18-9(15)11-6-4-5-7(8(13)14)12-10(16)17-2/h7H,3-6H2,1-2H3,(H,11,15)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKeyOBBGHHNBRCMPIE-ZETCQYMHSA-N
XLogP0.32
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
2,6-bis(2-hydroxyethoxycarbonylamino)hexanoic acid
CID 177147686
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
methylamino 2,6-bis(ethoxycarbonylamino)hexanoate
CID 121420951
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
CID 90390791
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
CID 158234285
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
5-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 141292259

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid (CID 54140960) is (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid is CCOC(=O)NCCC[C@H](NC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid?
The InChIKey is OBBGHHNBRCMPIE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N2O6/c1-3-18-9(15)11-6-4-5-7(8(13)14)12-10(16)17-2/h7H,3-6H2,1-2H3,(H,11,15)(H,12,16)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid?
(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 54140960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).