cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H29N3O4 — CID 143194126

IUPACcis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCC(=O)O.N[C@@H]1CC[C@H](N)C1
InChIInChI=1S/C9H17NO4.C5H12N2/c1-9(2,3)14-8(13)10-6-4-5-7(11)12;6-4-1-2-5(7)3-4/h4-6H2,1-3H3,(H,10,13)(H,11,12);4-5H,1-3,6-7H2/t;4-,5+
InChIKeyKFIKQHRGTWTNDU-OVVSMXPMSA-N
MW303.40 g/mol
LogP1.20
Rot. Bonds4

About cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 143194126) has the molecular formula C14H29N3O4 and a molecular weight of 303.40 g/mol. Its IUPAC name is cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Namecis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID143194126
Molecular FormulaC14H29N3O4
Molecular Weight303.40 g/mol
Exact Mass303.22
IUPAC Namecis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCC(=O)O.N[C@@H]1CC[C@H](N)C1
InChIInChI=1S/C9H17NO4.C5H12N2/c1-9(2,3)14-8(13)10-6-4-5-7(11)12;6-4-1-2-5(7)3-4/h4-6H2,1-3H3,(H,10,13)(H,11,12);4-5H,1-3,6-7H2/t;4-,5+
InChIKeyKFIKQHRGTWTNDU-OVVSMXPMSA-N
XLogP1.20
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.20
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

4-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 294894
(4S)-4-(((tert-butoxy)carbonyl)amino)pentanoic acid
CID 2755918
4-{[(Tert-butoxy)carbonyl]amino}pentanoic acid
CID 4712490
(2S)-2,4-bis({[(tert-butoxy)carbonyl]amino})butanoic acid
CID 7015751
(2S)-4-amino-2-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 7019666
(4R)-4-(((tert-butoxy)carbonyl)amino)pentanoic acid
CID 45092285
4-(4-(((Tert-butoxy)carbonyl)amino)piperidin-1-yl)butanoic acid
CID 75430890
Boc-D-2,4-diaminobutyric acid
CID 7021116
H-Dab(boc)-OH
CID 7019668
2,4-Bis-tert-butoxycarbonylamino-butyric acid
CID 14160003
2-Amino-4-((tert-butoxycarbonyl)amino)butanoic acid
CID 14284333
4-Amino-2-((tert-butoxycarbonyl)amino)butanoic acid
CID 14291852

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 143194126) is cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NCCCC(=O)O.N[C@@H]1CC[C@H](N)C1.
What is the InChIKey of cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is KFIKQHRGTWTNDU-OVVSMXPMSA-N. The full InChI is InChI=1S/C9H17NO4.C5H12N2/c1-9(2,3)14-8(13)10-6-4-5-7(11)12;6-4-1-2-5(7)3-4/h4-6H2,1-3H3,(H,10,13)(H,11,12);4-5H,1-3,6-7H2/t;4-,5+.
What are the key properties of cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 303.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-cyclopentane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 143194126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).