(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid

C12H19N3O6 — CID 104865051

IUPAC(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCNC(=O)C1CC1)C(=O)O
InChIInChI=1S/C12H19N3O6/c16-9(17)4-3-8(11(19)20)15-12(21)14-6-5-13-10(18)7-1-2-7/h7-8H,1-6H2,(H,13,18)(H,16,17)(H,19,20)(H2,14,15,21)/t8-/m0/s1
InChIKeyDHLQWBNRKAAHSB-QMMMGPOBSA-N
MW301.30 g/mol
LogP-0.87
Rot. Bonds9

About (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid

(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid (PubChem CID 104865051) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid
PubChem CID104865051
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCNC(=O)C1CC1)C(=O)O
InChIInChI=1S/C12H19N3O6/c16-9(17)4-3-8(11(19)20)15-12(21)14-6-5-13-10(18)7-1-2-7/h7-8H,1-6H2,(H,13,18)(H,16,17)(H,19,20)(H2,14,15,21)/t8-/m0/s1
InChIKeyDHLQWBNRKAAHSB-QMMMGPOBSA-N
XLogP-0.87
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107829067
(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid
CID 104865053
(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanoic acid
CID 107567632
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
2-(cyclobutanecarbonylamino)pentanedioic acid
CID 60657073
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
CID 106326231
(2S)-2-[[(1S)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 176946229
2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 118030793
(2S)-2-[[(1S)-1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171349189
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
CID 107840303
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
CID 82944278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid (CID 104865051) is (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCNC(=O)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid?
The InChIKey is DHLQWBNRKAAHSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O6/c16-9(17)4-3-8(11(19)20)15-12(21)14-6-5-13-10(18)7-1-2-7/h7-8H,1-6H2,(H,13,18)(H,16,17)(H,19,20)(H2,14,15,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid?
(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid has a molecular weight of 301.30 g/mol, XLogP of -0.87, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 104865051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).