(E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid

C14H24N4O5 — CID 176553771

IUPAC(E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid
SMILESN[C@H](/C=C/CCCNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C14H24N4O5/c15-11(13(21)22)4-2-1-3-5-16-14(23)18-8-6-17(7-9-18)10-12(19)20/h2,4,11H,1,3,5-10,15H2,(H,16,23)(H,19,20)(H,21,22)/b4-2+/t11-/m1/s1
InChIKeyMFNQTSOWUZGZHW-JRBALWBOSA-N
MW328.37 g/mol
LogP-0.85
Rot. Bonds8

About (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid

(E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid (PubChem CID 176553771) has the molecular formula C14H24N4O5 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid
PubChem CID176553771
Molecular FormulaC14H24N4O5
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name(E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid
SMILESN[C@H](/C=C/CCCNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O
InChIInChI=1S/C14H24N4O5/c15-11(13(21)22)4-2-1-3-5-16-14(23)18-8-6-17(7-9-18)10-12(19)20/h2,4,11H,1,3,5-10,15H2,(H,16,23)(H,19,20)(H,21,22)/b4-2+/t11-/m1/s1
InChIKeyMFNQTSOWUZGZHW-JRBALWBOSA-N
XLogP-0.85
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
3-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]-2-(methylamino)propanoic acid
CID 169025319
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 177035728
2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 106430579
2-[4-(2-cyclopentylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61205575
6-[(4-acetylpiperazine-1-carbonyl)amino]-2-aminohexanoic acid
CID 130218221
2-[4-(2-ethylsulfinylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 113495107
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid?
The IUPAC name of (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid (CID 176553771) is (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid.
What is the SMILES notation for (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid?
The canonical SMILES for (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid is N[C@H](/C=C/CCCNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O.
What is the InChIKey of (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid?
The InChIKey is MFNQTSOWUZGZHW-JRBALWBOSA-N. The full InChI is InChI=1S/C14H24N4O5/c15-11(13(21)22)4-2-1-3-5-16-14(23)18-8-6-17(7-9-18)10-12(19)20/h2,4,11H,1,3,5-10,15H2,(H,16,23)(H,19,20)(H,21,22)/b4-2+/t11-/m1/s1.
What are the key properties of (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid?
(E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid has a molecular weight of 328.37 g/mol, XLogP of -0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-amino-7-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]hept-3-enoic acid is sourced from PubChem (CID 176553771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).