(2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid

C10H20N2O4 — CID 21120319

IUPAC(2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid
SMILESCCOC(=O)NCN[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C10H20N2O4/c1-4-7(3)8(9(13)14)11-6-12-10(15)16-5-2/h7-8,11H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7?,8-/m0/s1
InChIKeySCNSGPWOIGVSNJ-MQWKRIRWSA-N
MW232.28 g/mol
LogP0.78
Rot. Bonds7

About (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid

(2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid (PubChem CID 21120319) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid
PubChem CID21120319
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid
SMILESCCOC(=O)NCN[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C10H20N2O4/c1-4-7(3)8(9(13)14)11-6-12-10(15)16-5-2/h7-8,11H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7?,8-/m0/s1
InChIKeySCNSGPWOIGVSNJ-MQWKRIRWSA-N
XLogP0.78
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-2-(2-aminoethylamino)-3-methylpentanoic acid
CID 71365518
(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
methyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 18709961
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
ethyl N-(2-propan-2-yloxyethyl)carbamate
CID 14496147
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(methoxycarbonylamino)methylcarbamoyloxymethyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 20674168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid (CID 21120319) is (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid is CCOC(=O)NCN[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid?
The InChIKey is SCNSGPWOIGVSNJ-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-4-7(3)8(9(13)14)11-6-12-10(15)16-5-2/h7-8,11H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid?
(2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid has a molecular weight of 232.28 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(ethoxycarbonylamino)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 21120319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).